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Probability of failure of the watershed algorithm for peak detection in comprehensive two-dimensional chromatography

Journal

Journal of Chromatography A

Volume | Issue number

1217 | 8

Pages (from-to)

1375-1385

Document type

Article

Faculty

Faculty of Science (FNWI)

Institute

Van 't Hoff Institute for Molecular Sciences (HIMS)

Abstract

The watershed algorithm is the most common method used for peak detection and integration In two-dimensional chromatography
However, the retention time variability in the second dimension may render the algorithm to fail A study calculating the probabilities
of failure of the watershed algorithm was performed The main objective was to calculate the maximum second-dimension retention
dine variability. Delta(2)t(R,crit). above which the algorithm fails Several models to calculate Delta(2)t(R,crit) were developed
and evaluated (a) exact model. (b) simplified model and (c) simple-modified model Model (c) gave Isle best performance anti
allowed to deduce an analytical expression for the probability of failure of the water shed algorithm as a function of experiment
al Delta(2)t(R). modulation time anti peak width in the first and second dimensions It could be demonstrated that The probability
of failure of the watershed algorithm under normal conditions in GC x GC Is around 15-20% Small changes of Delta(2)t(R), modulation
time and/or peak width in the first anti second dimension could Induce subtle changes in the probability of failure of the
watershed algorithm Theoretical equations were verified with experimental results from a diesel sample injected in GC x GC
and were found to be ill good agreement with the experiments.

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